tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate

C47H49N7O2 — CID 19932973

About tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate

tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate (PubChem CID 19932973) has the molecular formula C47H49N7O2 and a molecular weight of 743.96 g/mol. Its IUPAC name is tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate
• PubChem CID: 19932973
• Molecular Formula: C47H49N7O2
• Molecular Weight: 743.96 g/mol
• Exact Mass: 743.39
• IUPAC Name: tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate
• SMILES: CCCCc1nc(CCNC(=O)OC(C)(C)C)cn1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C47H49N7O2/c1-5-6-26-43-49-40(31-32-48-45(55)56-46(2,3)4)34-53(43)33-35-27-29-36(30-28-35)41-24-16-17-25-42(41)44-50-51-52-54(44)47(37-18-10-7-11-19-37,38-20-12-8-13-21-38)39-22-14-9-15-23-39/h7-25,27-30,34H,5-6,26,31-33H2,1-4H3,(H,48,55)
• InChIKey: RYZARUVEDLYZML-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.96
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate (CID 19932973) is tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate is CCCCc1nc(CCNC(=O)OC(C)(C)C)cn1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate?

The InChIKey is RYZARUVEDLYZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49N7O2/c1-5-6-26-43-49-40(31-32-48-45(55)56-46(2,3)4)34-53(43)33-35-27-29-36(30-28-35)41-24-16-17-25-42(41)44-50-51-52-54(44)47(37-18-10-7-11-19-37,38-20-12-8-13-21-38)39-22-14-9-15-23-39/h7-25,27-30,34H,5-6,26,31-33H2,1-4H3,(H,48,55).

What are the key properties of tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate?

tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate has a molecular weight of 743.96 g/mol, XLogP of 9.50, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 19932973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).